Metabolite Doxirubicinol hydroxyaglycone
- Name
- Doxirubicinol hydroxyaglycone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 416.3781
Monoisotopic: 416.110732238 - Chemical Formula
- C21H20O9
- InChI Key
- CGVVIRBOJFDFBH-PTIJRGHASA-N
- InChI
- InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12?,21-/m0/s1
- IUPAC Name
- (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,10,11-tetrahydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
- SMILES
- COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O)C(O)CO)C(O)=C1C2=O
- Reactions
- Doxorubicin Doxorubicine hydroxyaglycone
- Doxorubicine hydroxyaglycone Doxirubicinol hydroxyaglycone
- Doxorubicin Doxorubicine hydroxyaglycone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.0876 predictedDeepCCS 1.0 (2019) [M+H]+ 188.48315 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.39568 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8652398
- Predicted Properties
Property Value Source Water Solubility 1.78 mg/mL ALOGPS logP 1.43 ALOGPS logP 0.82 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 8.65 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 164.75 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 104.34 m3·mol-1 Chemaxon Polarizability 41.1 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon